"molecular optimization" Papers

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Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations

Li Hao, He CAO, Bin Feng et al.

NEURIPS 2025arXiv:2505.21318
19
citations

Graph Diffusion that can Insert and Delete

Matteo Ninniri, Marco Podda, Davide Bacciu

NEURIPS 2025arXiv:2506.15725
1
citations

InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization

Yifan Niu, Ziqi Gao, Tingyang Xu et al.

ICLR 2025arXiv:2503.01488
1
citations

Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization

Hyeonah Kim, Minsu Kim, Sungsoo Ahn et al.

ICML 2024arXiv:2306.01276
9
citations